6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene

C11H21N2O2+ — CID 54045536

IUPAC6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene
SMILESCCCCC1=NCCOC[N+]12CCOC2
InChIInChI=1S/C11H21N2O2/c1-2-3-4-11-12-5-7-14-9-13(11)6-8-15-10-13/h2-10H2,1H3/q+1
InChIKeyAZCPMIBOHZJFIA-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.37
Rot. Bonds3

About 6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene

6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene (PubChem CID 54045536) has the molecular formula C11H21N2O2+ and a molecular weight of 213.30 g/mol. Its IUPAC name is 6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene.

Molecular Properties

Compound Name6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene
PubChem CID54045536
Molecular FormulaC11H21N2O2+
Molecular Weight213.30 g/mol
Exact Mass213.16
IUPAC Name6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene
SMILESCCCCC1=NCCOC[N+]12CCOC2
InChIInChI=1S/C11H21N2O2/c1-2-3-4-11-12-5-7-14-9-13(11)6-8-15-10-13/h2-10H2,1H3/q+1
InChIKeyAZCPMIBOHZJFIA-UHFFFAOYSA-N
XLogP1.37
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene?
The IUPAC name of 6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene (CID 54045536) is 6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene.
What is the SMILES notation for 6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene?
The canonical SMILES for 6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene is CCCCC1=NCCOC[N+]12CCOC2.
What is the InChIKey of 6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene?
The InChIKey is AZCPMIBOHZJFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2O2/c1-2-3-4-11-12-5-7-14-9-13(11)6-8-15-10-13/h2-10H2,1H3/q+1.
What are the key properties of 6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene?
6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene has a molecular weight of 213.30 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene is sourced from PubChem (CID 54045536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).